10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene

C18H18IN — CID 3299296

IUPAC10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
SMILESIc1cc2c3c(c1)C1C=CCC1CN3CC1CC=CC21
InChIInChI=1S/C18H18IN/c19-13-7-16-14-5-1-3-11(14)9-20-10-12-4-2-6-15(12)17(8-13)18(16)20/h1-2,5-8,11-12,14-15H,3-4,9-10H2
InChIKeyZMAYSCPWRLHCTG-UHFFFAOYSA-N
MW375.25 g/mol
LogP4.44
Rot. Bonds

About 10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene

10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene (PubChem CID 3299296) has the molecular formula C18H18IN and a molecular weight of 375.25 g/mol. Its IUPAC name is 10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene.

Molecular Properties

Compound Name10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
PubChem CID3299296
Molecular FormulaC18H18IN
Molecular Weight375.25 g/mol
Exact Mass375.05
IUPAC Name10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
SMILESIc1cc2c3c(c1)C1C=CCC1CN3CC1CC=CC21
InChIInChI=1S/C18H18IN/c19-13-7-16-14-5-1-3-11(14)9-20-10-12-4-2-6-15(12)17(8-13)18(16)20/h1-2,5-8,11-12,14-15H,3-4,9-10H2
InChIKeyZMAYSCPWRLHCTG-UHFFFAOYSA-N
XLogP4.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
CID 11897338
(3S,7R,13S,17R)-9-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 126340659
4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione
CID 4606762
[2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
CID 6548606
8-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),3,11(15),12-tetraene
CID 15231978
9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 3616956
[2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
CID 3806668
(2R,3S,7S,13S,17S)-10-bromo-2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 11875371
(2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 98393815
(2S,6R,9S,10S,14R)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene-9-carboxylic acid
CID 796973
(2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 11878820
(2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 124721842

Frequently Asked Questions

What is the IUPAC name of 10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
The IUPAC name of 10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene (CID 3299296) is 10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene.
What is the SMILES notation for 10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
The canonical SMILES for 10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene is Ic1cc2c3c(c1)C1C=CCC1CN3CC1CC=CC21.
What is the InChIKey of 10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
The InChIKey is ZMAYSCPWRLHCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN/c19-13-7-16-14-5-1-3-11(14)9-20-10-12-4-2-6-15(12)17(8-13)18(16)20/h1-2,5-8,11-12,14-15H,3-4,9-10H2.
What are the key properties of 10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene has a molecular weight of 375.25 g/mol, XLogP of 4.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene is sourced from PubChem (CID 3299296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).